1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane

C17H26N2O2 — CID 87581257

IUPAC1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane
SMILESCC1CCCCC1(CC1(N=C=O)CCCCC1C)N=C=O
InChIInChI=1S/C17H26N2O2/c1-14-7-3-5-9-16(14,18-12-20)11-17(19-13-21)10-6-4-8-15(17)2/h14-15H,3-11H2,1-2H3
InChIKeyPZSWOCMRWZELCZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.95
Rot. Bonds4

About 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane

1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane (PubChem CID 87581257) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane
PubChem CID87581257
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane
SMILESCC1CCCCC1(CC1(N=C=O)CCCCC1C)N=C=O
InChIInChI=1S/C17H26N2O2/c1-14-7-3-5-9-16(14,18-12-20)11-17(19-13-21)10-6-4-8-15(17)2/h14-15H,3-11H2,1-2H3
InChIKeyPZSWOCMRWZELCZ-UHFFFAOYSA-N
XLogP3.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
CID 22491444
(9R)-9-methylspiro[3.5]nonane
CID 140885739
(4S)-4-methylspiro[4.4]nonane
CID 148967518
1,1-diisocyanato-2,4-dimethylcyclohexane
CID 121250381
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965
1,2-dimethylcycloundecane-1-carbaldehyde
CID 138734446
3,11-dimethyl-3-azaspiro[5.5]undecane
CID 118029302
4-(1-cyclohexylethyl)-1,1-diisocyanatocyclohexane
CID 22909888
1,1-difluoro-2-methylcyclohexane
CID 15044189
1,1,2-trimethylcycloundecane
CID 544748
2-(bromomethyl)-8-methylspiro[2.5]octane
CID 81351055
1,1-diisocyanato-2,2,4-trimethylcyclohexane
CID 87494925

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane?
The IUPAC name of 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane (CID 87581257) is 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane.
What is the SMILES notation for 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane?
The canonical SMILES for 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane is CC1CCCCC1(CC1(N=C=O)CCCCC1C)N=C=O.
What is the InChIKey of 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane?
The InChIKey is PZSWOCMRWZELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-7-3-5-9-16(14,18-12-20)11-17(19-13-21)10-6-4-8-15(17)2/h14-15H,3-11H2,1-2H3.
What are the key properties of 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane?
1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane has a molecular weight of 290.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane is sourced from PubChem (CID 87581257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).